A molecular dynamics simulation of the vibrational properties of the Ar1-x(N2)x crystal

Simone Raugei, Gianni Cardini, Vincenzo Schettino, Hans J. Jodl

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

A classical molecular dynamics calculation of the vibrational properties (and in particular of the infrared and Raman response) of the Ar1-x(N2)x mixed crystal is presented based on an intermolecular interaction potential including electrostatic terms. The lattice and internal vibration region are discussed separately. The vibrational properties are correlated with the structural properties and with the orientational ordering in the crystals.

Original languageEnglish
Pages (from-to)6382-6389
Number of pages8
JournalJournal of Chemical Physics
Volume109
Issue number15
DOIs
Publication statusPublished - 1998

Fingerprint

Molecular dynamics
molecular dynamics
Crystals
Computer simulation
crystals
Structural properties
Electrostatics
simulation
lattice vibrations
mixed crystals
Infrared radiation
electrostatics
vibration
interactions

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

A molecular dynamics simulation of the vibrational properties of the Ar1-x(N2)x crystal. / Raugei, Simone; Cardini, Gianni; Schettino, Vincenzo; Jodl, Hans J.

In: Journal of Chemical Physics, Vol. 109, No. 15, 1998, p. 6382-6389.

Research output: Contribution to journalArticle

Raugei, Simone ; Cardini, Gianni ; Schettino, Vincenzo ; Jodl, Hans J. / A molecular dynamics simulation of the vibrational properties of the Ar1-x(N2)x crystal. In: Journal of Chemical Physics. 1998 ; Vol. 109, No. 15. pp. 6382-6389.
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